N-{1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-propylmorpholine-4-carboxamide

• ChemBase ID: 556747
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C(=O)(Nc1n(ncc1)Cc1ccc(Cl)cc1)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)Nc1ccnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-2-3-16-13-25-11-10-22(16)18(24)21-17-8-9-20-23(17)12-14-4-6-15(19)7-5-14/h4-9,16H,2-3,10-13H2,1H3,(H,21,24)
• InChIKey: XGIMHWXNPYDARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-propylmorpholine-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methyl]pyrazol-3-yl}-3-propylmorpholine-4-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-1H-pyrazol-5-yl]-3-propylmorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.176451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.335537
• LogD (pH = 7.4): 3.3355958
• Log P: 3.3355973
• Molar Refractivity: 109.5835 cm^3
• Polarizability: 37.41207 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.19
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5